(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H15Cl2FN2O — CID 7407306

IUPAC(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C22H15Cl2FN2O/c23-15-10-17-20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21(17)18(24)11-15)14-6-8-16(25)9-7-14/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyAMLAQUNXECBGFK-UNMCSNQZSA-N
MW413.28 g/mol
LogP6.37
Rot. Bonds2

About (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7407306) has the molecular formula C22H15Cl2FN2O and a molecular weight of 413.28 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7407306
Molecular FormulaC22H15Cl2FN2O
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C22H15Cl2FN2O/c23-15-10-17-20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21(17)18(24)11-15)14-6-8-16(25)9-7-14/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyAMLAQUNXECBGFK-UNMCSNQZSA-N
XLogP6.37
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831043
(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643396
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124783580
(5R,10bS)-7,9-dichloro-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830986
4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4558196
(5S,10bS)-2,5-bis(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98528355
7,9-dichloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5045382
(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40805781
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431
(5R,10bR)-7,9-dibromo-2-(4-chlorophenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99985113
7,9-dichloro-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4648999

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7407306) is (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AMLAQUNXECBGFK-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H15Cl2FN2O/c23-15-10-17-20-12-19(13-4-2-1-3-5-13)26-27(20)22(28-21(17)18(24)11-15)14-6-8-16(25)9-7-14/h1-11,20,22H,12H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 413.28 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7407306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).